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Instruments / Technical Area	Publication Details	Published	Actions
B22-Multimode InfraRed imaging And Microspectroscopy I11-High Resolution Powder Diffraction	Post-synthetic modulation of the charge distribution in a metal-organic framework for optimal binding of carbon dioxide and sulfur dioxide Lei Li , Ivan Da Silva , Daniil I. Kolokolov , Xue Han , Jiangnan Li , Gemma Smith , Yongqiang Cheng , Luke L. Daemen , Christopher G. Morris , Harry G. W. Godfrey , Nicholas Jacques , Xinran Zhang , Pascal Manuel , Mark D. Frogley , Claire A. Murray , Anibal J. Ramirez-Cuesta , Gianfelice Cinque , Chiu C. Tang , Alexander G. Stepanov , Sihai Yang , Martin Schroder Chemical Science DOI: 10.1039/C8SC01959B Diamond Proposal Number(s): [14564, 15970] Open Access Show Abstract ▼ Abstract: Modulation of pore environment is an effective strategy to optimize guest binding in porous materials. We report the post-synthetic modification of the charge distribution in a charged metal-organic framework, MFM-305-CH3, [Al(OH)(L)]Cl, [(H2L)Cl = 3,5-dicarboxy-1-methylpyridinium chloride] and its effect on guest binding. MFM-305-CH3 shows a distribution of cationic (methylpyridinium) and anionic (chloride) centers and can be modified to release free pyridyl N-centres by thermal demethylation of the 1-methylpyridinium moiety to give the neutral isostructural MFM-305. This leads simultaneously to enhanced adsorption capacities and selectivities (two parameters that often change in opposite directions) for CO2 and SO2 in MFM-305. The host-guest binding has been comprehensively investigated by in situ synchrotron X-ray and neutron powder diffraction, inelastic neutron scattering, synchrotron infrared and 2H NMR spectroscopy and theoretical modelling to reveal the binding domains of CO2 and SO2 in these materials. CO2 and SO2 binding in MFM-305-CH3 is shown to occur via hydrogen bonding to the methyl and aromatic-CH groups, with a long range interaction to chloride for CO2. In MFM-305 the hydroxyl, pyridyl and aromatic C-H groups bind CO2 and SO2 more effectively via hydrogen bonds and dipole interactions. Post-synthetic modification via dealkylation of the as-synthesised metal-organic framework is a powerful route to the synthesis of materials incorporating active polar groups that cannot be prepared directly.	Oct 2018
	xtalPiMS: A PiMS-based web application for the management and monitoring of crystallization trials Ed Daniel , Bill Lin , Jonathan M. Diprose , Susanne L. Griffiths , Chris Morris , Ian M. Berry , Raymond J. Owens , Richard Blake , Keith S. Wilson , David I. Stuart , Robert M. Esnouf Journal Of Structural Biology 175 (2), 230-235 DOI: 10.1016/j.jsb.2011.05.008 PMID: 21605683 Open Access Show Abstract ▼ Abstract: A major advance in protein structure determination has been the advent of nanolitre-scale crystallization and (in a high-throughput environment) the development of robotic systems for storing and imaging crystallization trials. Most of these trials are carried out in 96-well (or higher density) plates and managing them is a significant information management challenge. We describe xtalPiMS, a web-based application for the management and monitoring of crystallization trials. xtalPiMS has a user-interface layer based on the standards of the Protein Information Management System (PiMS) and a database layer which links the crystallization trial images to the meta-data associated with a particular crystallization trial. The user interface has been optimized for the efficient monitoring of high-throughput environments with three different automated imagers and work to support a fourth imager is in progress, but it can even be of use without robotics. The database can either be a PiMS database or a legacy database for which a suitable mapping layer has been developed.	Aug 2011

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